1-bromo-4-[9-(3-methylphenyl)nonyl]benzene

C22H29Br — CID 123837284

IUPAC1-bromo-4-[9-(3-methylphenyl)nonyl]benzene
SMILESCc1cccc(CCCCCCCCCc2ccc(Br)cc2)c1
InChIInChI=1S/C22H29Br/c1-19-10-9-13-21(18-19)12-8-6-4-2-3-5-7-11-20-14-16-22(23)17-15-20/h9-10,13-18H,2-8,11-12H2,1H3
InChIKeyGHINFZBKVQIJSX-UHFFFAOYSA-N
MW373.38 g/mol
LogP7.27
Rot. Bonds10

About 1-bromo-4-[9-(3-methylphenyl)nonyl]benzene

1-bromo-4-[9-(3-methylphenyl)nonyl]benzene (PubChem CID 123837284) has the molecular formula C22H29Br and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-bromo-4-[9-(3-methylphenyl)nonyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[9-(3-methylphenyl)nonyl]benzene
PubChem CID123837284
Molecular FormulaC22H29Br
Molecular Weight373.38 g/mol
Exact Mass372.15
IUPAC Name1-bromo-4-[9-(3-methylphenyl)nonyl]benzene
SMILESCc1cccc(CCCCCCCCCc2ccc(Br)cc2)c1
InChIInChI=1S/C22H29Br/c1-19-10-9-13-21(18-19)12-8-6-4-2-3-5-7-11-20-14-16-22(23)17-15-20/h9-10,13-18H,2-8,11-12H2,1H3
InChIKeyGHINFZBKVQIJSX-UHFFFAOYSA-N
XLogP7.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
1-bromo-4-[(3-methylphenyl)methyl]benzene
CID 67156138
3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 58151344
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-(7-methoxyheptyl)-3-methylbenzene
CID 70248389
ethane;4-(3-methylphenyl)butan-1-amine
CID 142116258
1-bromo-3-(6-phenylhexyl)benzene
CID 145197049
3-(3-methylphenyl)propan-1-amine
CID 12666388
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
1-(4-bromophenyl)-3-(3-methylphenyl)propan-2-one
CID 60798384

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[9-(3-methylphenyl)nonyl]benzene?
The IUPAC name of 1-bromo-4-[9-(3-methylphenyl)nonyl]benzene (CID 123837284) is 1-bromo-4-[9-(3-methylphenyl)nonyl]benzene.
What is the SMILES notation for 1-bromo-4-[9-(3-methylphenyl)nonyl]benzene?
The canonical SMILES for 1-bromo-4-[9-(3-methylphenyl)nonyl]benzene is Cc1cccc(CCCCCCCCCc2ccc(Br)cc2)c1.
What is the InChIKey of 1-bromo-4-[9-(3-methylphenyl)nonyl]benzene?
The InChIKey is GHINFZBKVQIJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Br/c1-19-10-9-13-21(18-19)12-8-6-4-2-3-5-7-11-20-14-16-22(23)17-15-20/h9-10,13-18H,2-8,11-12H2,1H3.
What are the key properties of 1-bromo-4-[9-(3-methylphenyl)nonyl]benzene?
1-bromo-4-[9-(3-methylphenyl)nonyl]benzene has a molecular weight of 373.38 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[9-(3-methylphenyl)nonyl]benzene is sourced from PubChem (CID 123837284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).